2-aminoethyl 3-ethyl-2-methylidenepentanoate;methyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate

C22H37NO6 — CID 88724347

IUPAC2-aminoethyl 3-ethyl-2-methylidenepentanoate;methyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate
SMILESC=C(C(=O)OCCN)C(CC)CC.C=C(C)C(=O)OC.C=CCOC(=O)C(=C)C
InChIInChI=1S/C10H19NO2.C7H10O2.C5H8O2/c1-4-9(5-2)8(3)10(12)13-7-6-11;1-4-5-9-7(8)6(2)3;1-4(2)5(6)7-3/h9H,3-7,11H2,1-2H3;4H,1-2,5H2,3H3;1H2,2-3H3
InChIKeyCGRJIPCWJNRPPT-UHFFFAOYSA-N
MW411.54 g/mol
LogP3.51
Rot. Bonds10

About 2-aminoethyl 3-ethyl-2-methylidenepentanoate;methyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate

2-aminoethyl 3-ethyl-2-methylidenepentanoate;methyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate (PubChem CID 88724347) has the molecular formula C22H37NO6 and a molecular weight of 411.54 g/mol. Its IUPAC name is 2-aminoethyl 3-ethyl-2-methylidenepentanoate;methyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-aminoethyl 3-ethyl-2-methylidenepentanoate;methyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate
PubChem CID88724347
Molecular FormulaC22H37NO6
Molecular Weight411.54 g/mol
Exact Mass411.26
IUPAC Name2-aminoethyl 3-ethyl-2-methylidenepentanoate;methyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate
SMILESC=C(C(=O)OCCN)C(CC)CC.C=C(C)C(=O)OC.C=CCOC(=O)C(=C)C
InChIInChI=1S/C10H19NO2.C7H10O2.C5H8O2/c1-4-9(5-2)8(3)10(12)13-7-6-11;1-4-5-9-7(8)6(2)3;1-4(2)5(6)7-3/h9H,3-7,11H2,1-2H3;4H,1-2,5H2,3H3;1H2,2-3H3
InChIKeyCGRJIPCWJNRPPT-UHFFFAOYSA-N
XLogP3.51
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-hydroxyprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate
CID 175307353
methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 3080735
2-aminoethyl 2-methylprop-2-enoate;methane
CID 158487497
2-aminoethyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 155355138
ethoxyethane;prop-2-enyl 2-methylprop-2-enoate
CID 87074537
2-aminoethyl 2-methylprop-2-enoate;methanesulfonic acid
CID 135283326
2-prop-2-enoxycarbonyloxyethyl 2-methylprop-2-enoate
CID 88775356
2-hydroxyethyl 2-methylprop-2-enoate;nonakis(methyl 2-methylprop-2-enoate)
CID 173405157
2-aminoethyl 2-methylprop-2-enoate;phosphoric acid
CID 86256248
2-hydroxyethyl 2-methylprop-2-enoate;prop-2-enyl acetate
CID 175328029
2-(methoxycarbonylamino)ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 158290359
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;dodecakis(prop-1-ene)
CID 173326779

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl 3-ethyl-2-methylidenepentanoate;methyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate?
The IUPAC name of 2-aminoethyl 3-ethyl-2-methylidenepentanoate;methyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate (CID 88724347) is 2-aminoethyl 3-ethyl-2-methylidenepentanoate;methyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-aminoethyl 3-ethyl-2-methylidenepentanoate;methyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate?
The canonical SMILES for 2-aminoethyl 3-ethyl-2-methylidenepentanoate;methyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate is C=C(C(=O)OCCN)C(CC)CC.C=C(C)C(=O)OC.C=CCOC(=O)C(=C)C.
What is the InChIKey of 2-aminoethyl 3-ethyl-2-methylidenepentanoate;methyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate?
The InChIKey is CGRJIPCWJNRPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2.C7H10O2.C5H8O2/c1-4-9(5-2)8(3)10(12)13-7-6-11;1-4-5-9-7(8)6(2)3;1-4(2)5(6)7-3/h9H,3-7,11H2,1-2H3;4H,1-2,5H2,3H3;1H2,2-3H3.
What are the key properties of 2-aminoethyl 3-ethyl-2-methylidenepentanoate;methyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate?
2-aminoethyl 3-ethyl-2-methylidenepentanoate;methyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate has a molecular weight of 411.54 g/mol, XLogP of 3.51, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl 3-ethyl-2-methylidenepentanoate;methyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate is sourced from PubChem (CID 88724347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).